文献类型：期刊文献

英文题名：Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3

作者：Wang, Yun[1,2];Gould, Tim[3];Dobson, John F.[3];Zhang, Haimin[1,2];Yang, Huagui[1,2,4];Yao, Xiangdong[3];Zhao, Huijun[1,2,5]

机构：[1]Griffith Univ, Ctr Clean Environm & Energy, Gold Coast, Qld 4222, Australia;[2]Griffith Univ, Griffith Sch Environm, Gold Coast, Qld 4222, Australia;[3]Griffith Univ, Queensland Micro & Nanotechnol Ctr, Nathan, Qld 4111, Australia;[4]E China Univ Sci & Technol, Sch Mat Sci & Engn, Key Lab Ultrafine Mat, Minist Educ, Shanghai 200237, Peoples R China;[5]Chinese Acad Sci, Hefei Key Lab Nanomat & Nanotechnol, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

年份：2014

卷号：16

期号：4

起止页码：1424

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000328884900016)】；

基金：We thank the Australian Research Council for funding. This research was undertaken at the National Computational Infrastructure (NCI) in Canberra, Australia, which is supported by the Australian Commonwealth Government.

语种：英文

摘要：The organic-inorganic hybrid perovskite CH3NH3PbI3 is a novel light harvester, which can greatly improve the solar-conversion efficiency of dye-sensitized solar cells. In this article, a first-principle theoretical study is performed using local, semi-local and non-local exchange-correlation approximations to find a suitable method for this material. Our results, using the non-local optB86b + vdWDF functional, excellently agree with the experimental data. Thus, consideration of weak van der Waals interactions is demonstrated to be important for the accurate description of the properties of this type of organic-inorganic hybrid materials. Further analysis of the electronic properties reveals that I 5p electrons can be photo-excited to Pb 6p empty states. The main interaction between the organic cations and the inorganic framework is through the ionic bonding between CH3 and I ions. Furthermore, I atoms in the Pb-I framework are found to be chemically inequivalent because of their different chemical environments.